N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C28H32N4O4 — CID 157397861

IUPACN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESCNC(=O)NCCC#Cc1cc2c(c(C(=O)N[C@H](O)C(C)c3c[nH]c4ccccc34)c1)OCCCC2
InChIInChI=1S/C28H32N4O4/c1-18(23-17-31-24-12-4-3-11-21(23)24)26(33)32-27(34)22-16-19(9-5-7-13-30-28(35)29-2)15-20-10-6-8-14-36-25(20)22/h3-4,11-12,15-18,26,31,33H,6-8,10,13-14H2,1-2H3,(H,32,34)(H2,29,30,35)/t18?,26-/m1/s1
InChIKeyBMUDURXDAVYHTD-WQGFSJIWSA-N
MW488.59 g/mol
LogP3.41
Rot. Bonds6

About N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 157397861) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
PubChem CID157397861
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESCNC(=O)NCCC#Cc1cc2c(c(C(=O)N[C@H](O)C(C)c3c[nH]c4ccccc34)c1)OCCCC2
InChIInChI=1S/C28H32N4O4/c1-18(23-17-31-24-12-4-3-11-21(23)24)26(33)32-27(34)22-16-19(9-5-7-13-30-28(35)29-2)15-20-10-6-8-14-36-25(20)22/h3-4,11-12,15-18,26,31,33H,6-8,10,13-14H2,1-2H3,(H,32,34)(H2,29,30,35)/t18?,26-/m1/s1
InChIKeyBMUDURXDAVYHTD-WQGFSJIWSA-N
XLogP3.41
TPSA115.48 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-(5-cyclohexylpent-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 25206919
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 68883293
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 71069117
5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide
CID 57454806
7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24957633
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
CID 69332033
4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol
CID 143749618
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propan-2-yloxybenzamide
CID 68884823
3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol
CID 143749641
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The IUPAC name of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 157397861) is N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.
What is the SMILES notation for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The canonical SMILES for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is CNC(=O)NCCC#Cc1cc2c(c(C(=O)N[C@H](O)C(C)c3c[nH]c4ccccc34)c1)OCCCC2.
What is the InChIKey of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The InChIKey is BMUDURXDAVYHTD-WQGFSJIWSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18(23-17-31-24-12-4-3-11-21(23)24)26(33)32-27(34)22-16-19(9-5-7-13-30-28(35)29-2)15-20-10-6-8-14-36-25(20)22/h3-4,11-12,15-18,26,31,33H,6-8,10,13-14H2,1-2H3,(H,32,34)(H2,29,30,35)/t18?,26-/m1/s1.
What are the key properties of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 157397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).