(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide

(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide (PubChem CID 158676094) has the molecular formula C83H93ClFN9O11 and a molecular weight of 1447.16 g/mol. Its IUPAC name is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name	(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide
PubChem CID	158676094
Molecular Formula	C83H93ClFN9O11
Molecular Weight	1447.16 g/mol
Exact Mass	1445.67
IUPAC Name	(2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide
SMILES	CC(=O)C(C)(C)COc1ccc(-c2ccc3c(C(=O)Nc4ccccc4)cc(C)nc3c2)cn1.CC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.CCCCCCNC(=O)N1CC(CC)Oc2cc(-c3ccc(OCC(C)(C)C(C)=O)nc3)ccc21
InChI	InChI=1S/C28H39N3O4.C28H27N3O3.C27H27ClFN3O4/c1-6-8-9-10-15-29-27(33)31-18-23(7-2)35-25-16-21(11-13-24(25)31)22-12-14-26(30-17-22)34-19-28(4,5)20(3)32;1-18-14-24(27(33)31-22-8-6-5-7-9-22)23-12-10-20(15-25(23)30-18)21-11-13-26(29-16-21)34-17-28(3,4)19(2)32;1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h11-14,16-17,23H,6-10,15,18-19H2,1-5H3,(H,29,33);5-16H,17H2,1-4H3,(H,31,33);5-13,16H,14-15H2,1-4H3,(H,31,34)/t;;16-/m..1/s1
InChIKey	IENSDCMCSBTIIF-ZDGYNWQWSA-N
XLogP	18.22
TPSA	242.70 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.16
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide?

The IUPAC name of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide (CID 158676094) is (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide.

What is the SMILES notation for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide?

The canonical SMILES for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide is CC(=O)C(C)(C)COc1ccc(-c2ccc3c(C(=O)Nc4ccccc4)cc(C)nc3c2)cn1.CC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)O[C@H](C)CN3C(=O)Nc2ccc(Cl)cc2F)cn1.CCCCCCNC(=O)N1CC(CC)Oc2cc(-c3ccc(OCC(C)(C)C(C)=O)nc3)ccc21.

What is the InChIKey of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide?

The InChIKey is IENSDCMCSBTIIF-ZDGYNWQWSA-N. The full InChI is InChI=1S/C28H39N3O4.C28H27N3O3.C27H27ClFN3O4/c1-6-8-9-10-15-29-27(33)31-18-23(7-2)35-25-16-21(11-13-24(25)31)22-12-14-26(30-17-22)34-19-28(4,5)20(3)32;1-18-14-24(27(33)31-22-8-6-5-7-9-22)23-12-10-20(15-25(23)30-18)21-11-13-26(29-16-21)34-17-28(3,4)19(2)32;1-16-14-32(26(34)31-22-8-7-20(28)12-21(22)29)23-9-5-18(11-24(23)36-16)19-6-10-25(30-13-19)35-15-27(3,4)17(2)33/h11-14,16-17,23H,6-10,15,18-19H2,1-5H3,(H,29,33);5-16H,17H2,1-4H3,(H,31,33);5-13,16H,14-15H2,1-4H3,(H,31,34)/t;;16-/m..1/s1.

What are the key properties of (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide?

Where does this data come from?

All data for (2R)-N-(4-chloro-2-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-N-hexyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide;7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-methyl-N-phenylquinoline-4-carboxamide is sourced from PubChem (CID 158676094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).