ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate

C35H43N5O3 — CID 169261703

IUPACethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)CCC2)c1cc(C)c2c(nnn2C)c1C
InChIInChI=1S/C35H43N5O3/c1-7-27-20-40(23(5)34-31(43-27)13-10-14-36-34)19-26-17-25(16-24-11-9-12-28(24)26)30(18-32(41)42-8-2)29-15-21(3)35-33(22(29)4)37-38-39(35)6/h10,13-17,23,27,30H,7-9,11-12,18-20H2,1-6H3/t23-,27+,30-/m0/s1
InChIKeyCRKUJBZLAWXGRY-JBXWGSRRSA-N
MW581.76 g/mol
LogP6.29
Rot. Bonds8

About ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate

ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate (PubChem CID 169261703) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate
PubChem CID169261703
Molecular FormulaC35H43N5O3
Molecular Weight581.76 g/mol
Exact Mass581.34
IUPAC Nameethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)CCC2)c1cc(C)c2c(nnn2C)c1C
InChIInChI=1S/C35H43N5O3/c1-7-27-20-40(23(5)34-31(43-27)13-10-14-36-34)19-26-17-25(16-24-11-9-12-28(24)26)30(18-32(41)42-8-2)29-15-21(3)35-33(22(29)4)37-38-39(35)6/h10,13-17,23,27,30H,7-9,11-12,18-20H2,1-6H3/t23-,27+,30-/m0/s1
InChIKeyCRKUJBZLAWXGRY-JBXWGSRRSA-N
XLogP6.29
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate with MolForge

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Related Compounds

(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 169261719
(3R)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoic acid
CID 169261892
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 170315845
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 170315920
tert-butyl (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-7-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261650
(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 169261676
(3R)-3-(7-chloro-1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 177083670
ethyl (3S)-3-[7-[[(2R)-2,5-diethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)propanoate
CID 176510895
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353
ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
CID 169261579
(3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoic acid
CID 169261756
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-cyano-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261623

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate (CID 169261703) is ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate is CCOC(=O)C[C@@H](c1cc2c(c(CN3C[C@@H](CC)Oc4cccnc4[C@@H]3C)c1)CCC2)c1cc(C)c2c(nnn2C)c1C.
What is the InChIKey of ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate?
The InChIKey is CRKUJBZLAWXGRY-JBXWGSRRSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-7-27-20-40(23(5)34-31(43-27)13-10-14-36-34)19-26-17-25(16-24-11-9-12-28(24)26)30(18-32(41)42-8-2)29-15-21(3)35-33(22(29)4)37-38-39(35)6/h10,13-17,23,27,30H,7-9,11-12,18-20H2,1-6H3/t23-,27+,30-/m0/s1.
What are the key properties of ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate?
ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate has a molecular weight of 581.76 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(1,4,7-trimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 169261703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).