(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide

C24H38F2N6O4 — CID 146116755

IUPAC(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N(CCNC2CCC(F)(F)CC2)CC(=O)N1
InChIInChI=1S/C24H38F2N6O4/c25-24(26)7-3-16(4-8-24)28-9-13-31-15-20(33)29-18(22(27)35)14-21(34)30-11-5-17(6-12-30)32-10-1-2-19(32)23(31)36/h16-19,28H,1-15H2,(H2,27,35)(H,29,33)/t18-,19-/m0/s1
InChIKeyIDEJWZFYLWLWKQ-OALUTQOASA-N
MW512.60 g/mol
LogP-0.19
Rot. Bonds5

About (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide

(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide (PubChem CID 146116755) has the molecular formula C24H38F2N6O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide.

Molecular Properties

Compound Name(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide
PubChem CID146116755
Molecular FormulaC24H38F2N6O4
Molecular Weight512.60 g/mol
Exact Mass512.29
IUPAC Name(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide
SMILESNC(=O)[C@@H]1CC(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N(CCNC2CCC(F)(F)CC2)CC(=O)N1
InChIInChI=1S/C24H38F2N6O4/c25-24(26)7-3-16(4-8-24)28-9-13-31-15-20(33)29-18(22(27)35)14-21(34)30-11-5-17(6-12-30)32-10-1-2-19(32)23(31)36/h16-19,28H,1-15H2,(H2,27,35)(H,29,33)/t18-,19-/m0/s1
InChIKeyIDEJWZFYLWLWKQ-OALUTQOASA-N
XLogP-0.19
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[2-[(6S,14R,19S)-7,10,21-trioxo-16-propan-2-yl-2,8,11,16,22-pentazatetracyclo[20.2.2.02,6.014,19]hexacosan-8-yl]ethyl]benzamide
CID 146116575
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-7-[(4,4-difluorocyclohexyl)amino]-15,16,17-trihydroxy-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 146116335
(6S,16S)-16-[(4,4-difluorocyclohexyl)amino]-1'-(3,3-dimethylbutanoyl)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116847
2-[2-(propan-2-ylamino)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940879
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116515
methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
(1R,5S)-7-(cyclopropylmethyl)-2-(4,4-difluorocyclohexyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146117941
N-[2-(cycloheptylamino)ethyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119619815
1-[2-(cyclopropylamino)ethyl]-4-methylpiperazine-2,5-dione
CID 79937114
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587

Frequently Asked Questions

What is the IUPAC name of (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide?
The IUPAC name of (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide (CID 146116755) is (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide.
What is the SMILES notation for (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide?
The canonical SMILES for (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide is NC(=O)[C@@H]1CC(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N(CCNC2CCC(F)(F)CC2)CC(=O)N1.
What is the InChIKey of (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide?
The InChIKey is IDEJWZFYLWLWKQ-OALUTQOASA-N. The full InChI is InChI=1S/C24H38F2N6O4/c25-24(26)7-3-16(4-8-24)28-9-13-31-15-20(33)29-18(22(27)35)14-21(34)30-11-5-17(6-12-30)32-10-1-2-19(32)23(31)36/h16-19,28H,1-15H2,(H2,27,35)(H,29,33)/t18-,19-/m0/s1.
What are the key properties of (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide?
(6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide has a molecular weight of 512.60 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide is sourced from PubChem (CID 146116755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).