(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C24H28Cl2N4O8 — CID 59457004

IUPAC(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)c(CO)c(Cl)c3)C(=O)N12
InChIInChI=1S/C24H28Cl2N4O8/c1-2-37-24-17(10-20(33)38-24)28-22(35)18-4-3-7-29-19(32)6-5-16(23(36)30(18)29)27-21(34)12-8-14(25)13(11-31)15(26)9-12/h8-9,16-18,24,31H,2-7,10-11H2,1H3,(H,27,34)(H,28,35)/t16-,17-,18-,24?/m0/s1
InChIKeyIZMXWLBHAQTCCC-FGQQDVSRSA-N
MW571.41 g/mol
LogP0.91
Rot. Bonds7

About (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59457004) has the molecular formula C24H28Cl2N4O8 and a molecular weight of 571.41 g/mol. Its IUPAC name is (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID59457004
Molecular FormulaC24H28Cl2N4O8
Molecular Weight571.41 g/mol
Exact Mass570.13
IUPAC Name(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)c(CO)c(Cl)c3)C(=O)N12
InChIInChI=1S/C24H28Cl2N4O8/c1-2-37-24-17(10-20(33)38-24)28-22(35)18-4-3-7-29-19(32)6-5-16(23(36)30(18)29)27-21(34)12-8-14(25)13(11-31)15(26)9-12/h8-9,16-18,24,31H,2-7,10-11H2,1H3,(H,27,34)(H,28,35)/t16-,17-,18-,24?/m0/s1
InChIKeyIZMXWLBHAQTCCC-FGQQDVSRSA-N
XLogP0.91
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59457004) is (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc(Cl)c(CO)c(Cl)c3)C(=O)N12.
What is the InChIKey of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is IZMXWLBHAQTCCC-FGQQDVSRSA-N. The full InChI is InChI=1S/C24H28Cl2N4O8/c1-2-37-24-17(10-20(33)38-24)28-22(35)18-4-3-7-29-19(32)6-5-16(23(36)30(18)29)27-21(34)12-8-14(25)13(11-31)15(26)9-12/h8-9,16-18,24,31H,2-7,10-11H2,1H3,(H,27,34)(H,28,35)/t16-,17-,18-,24?/m0/s1.
What are the key properties of (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 571.41 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[[3,5-dichloro-4-(hydroxymethyl)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).