(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

C17H18N4O — CID 98077871

IUPAC(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1Cc1ccoc1
InChIInChI=1S/C17H18N4O/c1-11-6-17-18-8-14-15-3-2-13(7-16(14)21(17)19-11)20(15)9-12-4-5-22-10-12/h4-6,8,10,13,15H,2-3,7,9H2,1H3/t13-,15-/m0/s1
InChIKeyKFDPDUXYHQOMHA-ZFWWWQNUSA-N
MW294.36 g/mol
LogP2.89
Rot. Bonds2

About (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene

(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (PubChem CID 98077871) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
PubChem CID98077871
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1Cc1ccoc1
InChIInChI=1S/C17H18N4O/c1-11-6-17-18-8-14-15-3-2-13(7-16(14)21(17)19-11)20(15)9-12-4-5-22-10-12/h4-6,8,10,13,15H,2-3,7,9H2,1H3/t13-,15-/m0/s1
InChIKeyKFDPDUXYHQOMHA-ZFWWWQNUSA-N
XLogP2.89
TPSA46.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

15-benzyl-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46960262
15-(furan-3-ylmethyl)-7-(3-methylphenyl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215048
(1R,12S)-15-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 51594101
(1R,12R)-7-methyl-15-[(5-methylfuran-2-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062283
(1S,12S)-7-methyl-15-[(2-methylpyrazol-3-yl)methyl]-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 98062329
2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
CID 95799000
2-methoxy-5-[(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)methyl]phenol
CID 110215008
2-[N-methyl-4-[[(1R,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]anilino]ethanol
CID 95799029
15-[(2,3-dimethoxyphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 46953149
5-methoxy-2-[[(1R,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
CID 98062301
(1S,12S)-15-benzyl-7-(furan-2-yl)-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 124815324
15-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene
CID 110215264

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene (CID 98077871) is (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1Cc1ccoc1.
What is the InChIKey of (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is KFDPDUXYHQOMHA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H18N4O/c1-11-6-17-18-8-14-15-3-2-13(7-16(14)21(17)19-11)20(15)9-12-4-5-22-10-12/h4-6,8,10,13,15H,2-3,7,9H2,1H3/t13-,15-/m0/s1.
What are the key properties of (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene?
(1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 294.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-15-(furan-3-ylmethyl)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 98077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).