1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one

C27H32ClN5O3 — CID 147945512

IUPAC1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN2c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3O[C@@H](CCN(C)C)C2O)C1
InChIInChI=1S/C27H32ClN5O3/c1-5-25(34)32-13-17(14-32)15-33-22-11-20(28)18(26-16(2)6-7-21-19(26)12-29-30-21)10-24(22)36-23(27(33)35)8-9-31(3)4/h5-7,10-12,17,23,27,35H,1,8-9,13-15H2,2-4H3,(H,29,30)/t23-,27?/m0/s1
InChIKeyIMOUJROVHBHGMO-DCCUJTHKSA-N
MW510.04 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 147945512) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID147945512
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN2c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3O[C@@H](CCN(C)C)C2O)C1
InChIInChI=1S/C27H32ClN5O3/c1-5-25(34)32-13-17(14-32)15-33-22-11-20(28)18(26-16(2)6-7-21-19(26)12-29-30-21)10-24(22)36-23(27(33)35)8-9-31(3)4/h5-7,10-12,17,23,27,35H,1,8-9,13-15H2,2-4H3,(H,29,30)/t23-,27?/m0/s1
InChIKeyIMOUJROVHBHGMO-DCCUJTHKSA-N
XLogP3.67
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 147945512) is 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CN2c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3O[C@@H](CCN(C)C)C2O)C1.
What is the InChIKey of 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is IMOUJROVHBHGMO-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-5-25(34)32-13-17(14-32)15-33-22-11-20(28)18(26-16(2)6-7-21-19(26)12-29-30-21)10-24(22)36-23(27(33)35)8-9-31(3)4/h5-7,10-12,17,23,27,35H,1,8-9,13-15H2,2-4H3,(H,29,30)/t23-,27?/m0/s1.
What are the key properties of 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 510.04 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S)-6-chloro-2-[2-(dimethylamino)ethyl]-3-hydroxy-7-(5-methyl-1H-indazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 147945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).