(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C35H43ClFN5O5 — CID 169419944

IUPAC(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C35H43ClFN5O5/c1-22(2)29-20-41(33(45)24-13-17-40(18-14-24)34(46)25-8-3-4-9-27(25)36)21-31(43)38-15-5-7-23-11-12-28(37)26(19-23)35(47)42-16-6-10-30(42)32(44)39-29/h3-4,8-9,11-12,19,22,24,29-30H,5-7,10,13-18,20-21H2,1-2H3,(H,38,43)(H,39,44)/t29-,30-/m0/s1
InChIKeyBNYXHVYGKULHFY-KYJUHHDHSA-N
MW668.21 g/mol
LogP3.67
Rot. Bonds3

About (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169419944) has the molecular formula C35H43ClFN5O5 and a molecular weight of 668.21 g/mol. Its IUPAC name is (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169419944
Molecular FormulaC35H43ClFN5O5
Molecular Weight668.21 g/mol
Exact Mass667.29
IUPAC Name(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C35H43ClFN5O5/c1-22(2)29-20-41(33(45)24-13-17-40(18-14-24)34(46)25-8-3-4-9-27(25)36)21-31(43)38-15-5-7-23-11-12-28(37)26(19-23)35(47)42-16-6-10-30(42)32(44)39-29/h3-4,8-9,11-12,19,22,24,29-30H,5-7,10,13-18,20-21H2,1-2H3,(H,38,43)(H,39,44)/t29-,30-/m0/s1
InChIKeyBNYXHVYGKULHFY-KYJUHHDHSA-N
XLogP3.67
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169419944) is (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is BNYXHVYGKULHFY-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H43ClFN5O5/c1-22(2)29-20-41(33(45)24-13-17-40(18-14-24)34(46)25-8-3-4-9-27(25)36)21-31(43)38-15-5-7-23-11-12-28(37)26(19-23)35(47)42-16-6-10-30(42)32(44)39-29/h3-4,8-9,11-12,19,22,24,29-30H,5-7,10,13-18,20-21H2,1-2H3,(H,38,43)(H,39,44)/t29-,30-/m0/s1.
What are the key properties of (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 668.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-12-[1-(2-chlorobenzoyl)piperidine-4-carbonyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169419944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).