7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide

C26H27F2N3O5 — CID 172574387

IUPAC7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCOCC2)cc1)c1cc2ccc(N(CCF)CCF)cc2oc1=O
InChIInChI=1S/C26H27F2N3O5/c27-8-11-30(12-9-28)21-7-4-19-16-22(26(34)36-23(19)17-21)24(32)29-20-5-2-18(3-6-20)25(33)31-10-1-14-35-15-13-31/h2-7,16-17H,1,8-15H2,(H,29,32)
InChIKeyOBRVQEMPILXKDN-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.65
Rot. Bonds8

About 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide

7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 172574387) has the molecular formula C26H27F2N3O5 and a molecular weight of 499.51 g/mol. Its IUPAC name is 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID172574387
Molecular FormulaC26H27F2N3O5
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCOCC2)cc1)c1cc2ccc(N(CCF)CCF)cc2oc1=O
InChIInChI=1S/C26H27F2N3O5/c27-8-11-30(12-9-28)21-7-4-19-16-22(26(34)36-23(19)17-21)24(32)29-20-5-2-18(3-6-20)25(33)31-10-1-14-35-15-13-31/h2-7,16-17H,1,8-15H2,(H,29,32)
InChIKeyOBRVQEMPILXKDN-UHFFFAOYSA-N
XLogP3.65
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide
CID 169320058
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate
CID 172574382
6-(2-methoxyethoxy)-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxo-1H-quinoline-3-carboxamide
CID 172574365
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
5-bromo-2-chloro-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17172946
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
ethane;6-(2-methoxyethoxy)-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxo-1H-quinoline-3-carboxamide;prop-1-ene
CID 172574364
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride
CID 169001814
N-[4-(pyrrolidine-1-carbonyl)phenyl]naphthalene-1-carboxamide
CID 2986145
7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
CID 19289177

Frequently Asked Questions

What is the IUPAC name of 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide (CID 172574387) is 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCCOCC2)cc1)c1cc2ccc(N(CCF)CCF)cc2oc1=O.
What is the InChIKey of 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is OBRVQEMPILXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5/c27-8-11-30(12-9-28)21-7-4-19-16-22(26(34)36-23(19)17-21)24(32)29-20-5-2-18(3-6-20)25(33)31-10-1-14-35-15-13-31/h2-7,16-17H,1,8-15H2,(H,29,32).
What are the key properties of 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide?
7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2-fluoroethyl)amino]-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 172574387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).