(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C40H45N5O4 — CID 70930673

IUPAC(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCCCOc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C2c2ccccc2)c1
InChIInChI=1S/C40H45N5O4/c1-4-5-21-47-31-18-12-15-28(22-31)26-45-35(30-16-10-7-11-17-30)37-36(48-40(2,3)49-37)34(24-27-13-8-6-9-14-27)44(39(45)46)25-29-19-20-33-32(23-29)38(41)43-42-33/h6-20,22-23,34-37H,4-5,21,24-26H2,1-3H3,(H3,41,42,43)/t34-,35?,36+,37+/m1/s1
InChIKeyYDMYYPKWUASBGR-SUECKSNHSA-N
MW659.83 g/mol
LogP7.63
Rot. Bonds11

About (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 70930673) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID70930673
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC Name(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCCCOc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C2c2ccccc2)c1
InChIInChI=1S/C40H45N5O4/c1-4-5-21-47-31-18-12-15-28(22-31)26-45-35(30-16-10-7-11-17-30)37-36(48-40(2,3)49-37)34(24-27-13-8-6-9-14-27)44(39(45)46)25-29-19-20-33-32(23-29)38(41)43-42-33/h6-20,22-23,34-37H,4-5,21,24-26H2,1-3H3,(H3,41,42,43)/t34-,35?,36+,37+/m1/s1
InChIKeyYDMYYPKWUASBGR-SUECKSNHSA-N
XLogP7.63
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Related Compounds

(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(3-methoxyphenyl)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
CID 475467
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 16729972
Phosphonic acid, [[4-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl]methyl]phenoxy]methyl]-
CID 16729973
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-(dibenzyloxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-3-[[3-(isopropylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
CID 16729976
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(dibenzyloxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 16729977
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 16729978
Phosphonic acid, [[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl]methyl]phenoxy]methyl]-
CID 16729979
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 16729980
Phosphonic acid, [[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepin-1-yl]methyl]phenoxy]methyl]-, mono(phenyl) ester
CID 16729981
butyl (2S)-2-[[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-[[(1S)-2-butoxy-1-methyl-2-oxo-ethyl]amino]phosphoryl]amino]propanoate
CID 16729986
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[(4-benzyloxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 16729970
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
CID 16729974

Frequently Asked Questions

What is the IUPAC name of (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 70930673) is (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CCCCOc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C2c2ccccc2)c1.
What is the InChIKey of (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is YDMYYPKWUASBGR-SUECKSNHSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-4-5-21-47-31-18-12-15-28(22-31)26-45-35(30-16-10-7-11-17-30)37-36(48-40(2,3)49-37)34(24-27-13-8-6-9-14-27)44(39(45)46)25-29-19-20-33-32(23-29)38(41)43-42-33/h6-20,22-23,34-37H,4-5,21,24-26H2,1-3H3,(H3,41,42,43)/t34-,35?,36+,37+/m1/s1.
What are the key properties of (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 659.83 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 70930673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).